Mrv1652304282202362D          

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M  END
> <DATABASE_ID>
NP0054159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1

> <INCHI_KEY>
QLOUGKRWTZAXFE-JFECCKQBSA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.549

> <EXACT_MASS>
608.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.53990745351323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-2.172805808666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.044960760681576

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.932706883437259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
142.65889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0054159

> <GENERIC_NAME>
Flavocommelin

$$$$